2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C20H25N7S — CID 138633763

IUPAC2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H25N7S/c1-14-5-4-6-16(11-14)28-20-22-17(21-18-12-15(2)24-25-18)13-19(23-20)27-9-7-26(3)8-10-27/h4-6,11-13H,7-10H2,1-3H3,(H2,21,22,23,24,25)
InChIKeySRGHNJLRKKQSRI-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.46
Rot. Bonds5

About 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 138633763) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID138633763
Molecular FormulaC20H25N7S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Name2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1cccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H25N7S/c1-14-5-4-6-16(11-14)28-20-22-17(21-18-12-15(2)24-25-18)13-19(23-20)27-9-7-26(3)8-10-27/h4-6,11-13H,7-10H2,1-3H3,(H2,21,22,23,24,25)
InChIKeySRGHNJLRKKQSRI-UHFFFAOYSA-N
XLogP3.46
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 138633763) is 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1cccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is SRGHNJLRKKQSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7S/c1-14-5-4-6-16(11-14)28-20-22-17(21-18-12-15(2)24-25-18)13-19(23-20)27-9-7-26(3)8-10-27/h4-6,11-13H,7-10H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 395.54 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 138633763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).